2-(4-ethoxyphenyl)-1-[4-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone

C21H26F3N5O2 — CID 136673665

IUPAC2-(4-ethoxyphenyl)-1-[4-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone
SMILESCCOc1ccc(CC(=O)N2CCC([C@@H]3C[C@H](C(F)(F)F)n4ncnc4N3)CC2)cc1
InChIInChI=1S/C21H26F3N5O2/c1-2-31-16-5-3-14(4-6-16)11-19(30)28-9-7-15(8-10-28)17-12-18(21(22,23)24)29-20(27-17)25-13-26-29/h3-6,13,15,17-18H,2,7-12H2,1H3,(H,25,26,27)/t17-,18+/m0/s1
InChIKeyDIVRCTRKIPFFNN-ZWKOTPCHSA-N
MW437.47 g/mol
LogP3.45
Rot. Bonds5

About 2-(4-ethoxyphenyl)-1-[4-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone

2-(4-ethoxyphenyl)-1-[4-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone (PubChem CID 136673665) has the molecular formula C21H26F3N5O2 and a molecular weight of 437.47 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-1-[4-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-1-[4-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone
PubChem CID136673665
Molecular FormulaC21H26F3N5O2
Molecular Weight437.47 g/mol
Exact Mass437.20
IUPAC Name2-(4-ethoxyphenyl)-1-[4-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone
SMILESCCOc1ccc(CC(=O)N2CCC([C@@H]3C[C@H](C(F)(F)F)n4ncnc4N3)CC2)cc1
InChIInChI=1S/C21H26F3N5O2/c1-2-31-16-5-3-14(4-6-16)11-19(30)28-9-7-15(8-10-28)17-12-18(21(22,23)24)29-20(27-17)25-13-26-29/h3-6,13,15,17-18H,2,7-12H2,1H3,(H,25,26,27)/t17-,18+/m0/s1
InChIKeyDIVRCTRKIPFFNN-ZWKOTPCHSA-N
XLogP3.45
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-ethoxyphenyl)-1-[4-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

(5S,7R)-5-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136761074
1-[4-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 136673720
1-[2-(4-ethoxyphenyl)acetyl]piperidine-4-carboxylic acid
CID 43238969
2-(4-ethoxyphenyl)-N-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]acetamide
CID 108553901
1-[4-(1,2-dihydroxyethyl)piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 137337548
(3S)-5,5-dimethyl-3-[2-oxo-2-[(3S)-3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethyl]oxolan-2-one
CID 136891673
1-[4-(2,5-dimethylpyrrol-1-yl)piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 110743420
1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone
CID 108543695
(5-methylthiophen-3-yl)-[3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 136760988
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 2664078
2-(4-ethoxyphenyl)-1-[4-(4-methoxyphenoxy)piperidin-1-yl]ethanone
CID 110396830
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(4-ethoxyphenyl)ethanone
CID 110866761

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-1-[4-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-ethoxyphenyl)-1-[4-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone (CID 136673665) is 2-(4-ethoxyphenyl)-1-[4-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-ethoxyphenyl)-1-[4-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-ethoxyphenyl)-1-[4-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone is CCOc1ccc(CC(=O)N2CCC([C@@H]3C[C@H](C(F)(F)F)n4ncnc4N3)CC2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-1-[4-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone?
The InChIKey is DIVRCTRKIPFFNN-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H26F3N5O2/c1-2-31-16-5-3-14(4-6-16)11-19(30)28-9-7-15(8-10-28)17-12-18(21(22,23)24)29-20(27-17)25-13-26-29/h3-6,13,15,17-18H,2,7-12H2,1H3,(H,25,26,27)/t17-,18+/m0/s1.
What are the key properties of 2-(4-ethoxyphenyl)-1-[4-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone?
2-(4-ethoxyphenyl)-1-[4-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone has a molecular weight of 437.47 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-1-[4-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 136673665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).